cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate

C24H23ClO5 — CID 2788889

IUPACcyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate
SMILESCC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OC1CCCCC1
InChIInChI=1S/C24H23ClO5/c1-15(24(27)30-18-5-3-2-4-6-18)29-19-11-12-20-22(13-19)28-14-21(23(20)26)16-7-9-17(25)10-8-16/h7-15,18H,2-6H2,1H3
InChIKeyVFJBVONYRVCFGH-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.76
Rot. Bonds5

About cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate

cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 2788889) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namecyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate
PubChem CID2788889
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Namecyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate
SMILESCC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OC1CCCCC1
InChIInChI=1S/C24H23ClO5/c1-15(24(27)30-18-5-3-2-4-6-18)29-19-11-12-20-22(13-19)28-14-21(23(20)26)16-7-9-17(25)10-8-16/h7-15,18H,2-6H2,1H3
InChIKeyVFJBVONYRVCFGH-UHFFFAOYSA-N
XLogP5.76
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
7-cyclohexyloxy-3-phenylchromen-4-one
CID 174329821
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
3-(3-amino-4-methoxyphenyl)-7-cyclohexyloxychromen-4-one
CID 66572171
cyclohexyl 2-(4-oxo-2-phenylchromen-6-yl)oxypropanoate
CID 2978712
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate (CID 2788889) is cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate is CC(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is VFJBVONYRVCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5/c1-15(24(27)30-18-5-3-2-4-6-18)29-19-11-12-20-22(13-19)28-14-21(23(20)26)16-7-9-17(25)10-8-16/h7-15,18H,2-6H2,1H3.
What are the key properties of cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate?
cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 426.90 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 2788889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).